Materials Data on B10H13 by Materials Project
Abstract
B3H5B6H7BH crystallizes in the tetragonal I4_1cd space group. The structure is zero-dimensional and consists of sixteen boranediylradical molecules, sixteen B3H5 clusters, and eight B6H7 clusters. In each B3H5 cluster, there are three inequivalent B sites. In the first B site, B is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the second B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There are a spread of B–H bond distances ranging from 1.19–1.35 Å. In the third B site, B is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. There are five inequivalent H sites. In the first H site, H is bonded in an L-shaped geometry to two B atoms. In the second H site, H is bonded in a single-bond geometry to one B atom. In the third H site, H is bonded in a single-bond geometry to one B atom. In the fourth H site, H is bonded in an L-shaped geometry to two B atoms. In the fifthmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-29292
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; B10H13; B-H
- OSTI Identifier:
- 1203659
- DOI:
- https://doi.org/10.17188/1203659
Citation Formats
The Materials Project. Materials Data on B10H13 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1203659.
The Materials Project. Materials Data on B10H13 by Materials Project. United States. doi:https://doi.org/10.17188/1203659
The Materials Project. 2020.
"Materials Data on B10H13 by Materials Project". United States. doi:https://doi.org/10.17188/1203659. https://www.osti.gov/servlets/purl/1203659. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1203659,
title = {Materials Data on B10H13 by Materials Project},
author = {The Materials Project},
abstractNote = {B3H5B6H7BH crystallizes in the tetragonal I4_1cd space group. The structure is zero-dimensional and consists of sixteen boranediylradical molecules, sixteen B3H5 clusters, and eight B6H7 clusters. In each B3H5 cluster, there are three inequivalent B sites. In the first B site, B is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the second B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There are a spread of B–H bond distances ranging from 1.19–1.35 Å. In the third B site, B is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. There are five inequivalent H sites. In the first H site, H is bonded in an L-shaped geometry to two B atoms. In the second H site, H is bonded in a single-bond geometry to one B atom. In the third H site, H is bonded in a single-bond geometry to one B atom. In the fourth H site, H is bonded in an L-shaped geometry to two B atoms. In the fifth H site, H is bonded in a single-bond geometry to one B atom. In each B6H7 cluster, there are six inequivalent B sites. In the first B site, B is bonded in a distorted trigonal non-coplanar geometry to one B and three H atoms. The B–B bond length is 1.73 Å. There are a spread of B–H bond distances ranging from 1.19–1.35 Å. In the second B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.71–1.81 Å. In the third B site, B is bonded in a distorted water-like geometry to one B and two H atoms. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. In the fourth B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–H bond length is 1.20 Å. In the fifth B site, B is bonded in a distorted water-like geometry to one B and two H atoms. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. In the sixth B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–H bond length is 1.20 Å. There are seven inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one B atom. In the second H site, H is bonded in a single-bond geometry to one B atom. In the third H site, H is bonded in a single-bond geometry to one B atom. In the fourth H site, H is bonded in an L-shaped geometry to two B atoms. In the fifth H site, H is bonded in a single-bond geometry to one B atom. In the sixth H site, H is bonded in an L-shaped geometry to two B atoms. In the seventh H site, H is bonded in a single-bond geometry to one B atom.},
doi = {10.17188/1203659},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}